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ATD-Scripts is a a set of tools for automating simulations using
the Anisotropic Thermal Diffusion method, in NAMD.
The methods are described in:
L. MartÃnez, A. C. M. Figueira, I. Polikarpov, M. S.Skaf, Mapping the Intramolecular
Vibrational Energy Flow in Proteins Reveals Functionally Important Residues.
J. Phys. Chem. Lett. 2, 16, 2073-2078, 2011.
Link:
[Paper]
[Supplementary Information]
The scripts are provided free of any charge.
Please cite this article if these scripts were useful.
If you have any problem, comment or suggestion regarding this package, please
contact Leandro Martínez at leandro@iqm.unicamp.br.
Computing thermal couplings from PDB files directly via network models:
The scripts required to compute the thermal couplings using network model
representations of the protein structure are available at:
https://github.com/luciano-censoni/res-prot-coupling
These methods are described in:
L. Censoni, H. S. Muniz, L. Martínez, A network model predicts
the intensity of residue-protein thermal coupling, Bioinformatics, 2017.
[LINK]
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